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Water adsorption on hydrophilic and hydrophobic self-assembled monolayers as proxies for atmospheric surfaces. A grand canonical Monte Carlo simulation study

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F10%3A00342943" target="_blank" >RIV/61388963:_____/10:00342943 - isvavai.cz</a>

  • Result on the web

  • DOI - Digital Object Identifier

Alternative languages

  • Result language

    angličtina

  • Original language name

    Water adsorption on hydrophilic and hydrophobic self-assembled monolayers as proxies for atmospheric surfaces. A grand canonical Monte Carlo simulation study

  • Original language description

    Grand canonical Monte Carlo simulations are used to determine water adsorption on prototypical organic surfaces as a function of relative humidity at 300 K. Three model surfaces formed by well-ordered self-assembled monolayers (SAMs) of alkanethiolate chains on gold are investigated: (i) a smooth hydrophobic surface of methyl?terminated C7-CH3 SAM, (ii) a rough hydrophobic surface of randomly mixed two-component SAM, composed of equal fractions of C5-CH3 and C7-CH3 chains (C5/C7-CH3 SAM), and (iii) a smooth hydrophilic surface of carboxyl?terminated C7-COOH SAM. The all atom CHARMM22 force field is used for the SAM chains together with the SPC/E model for water.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    Z - Vyzkumny zamer (s odkazem do CEZ)

Others

  • Publication year

    2010

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Physical Chemistry Chemical Physics

  • ISSN

    1463-9076

  • e-ISSN

  • Volume of the periodical

    12

  • Issue of the periodical within the volume

    18

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    13

  • Pages from-to

  • UT code for WoS article

    000277153800010

  • EID of the result in the Scopus database